3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase ID: 327898
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cccc(c1)OCC=C
• InChI: InChI=1S/C17H24N2O3/c1-3-11-22-15-8-6-7-14(12-15)18-16(20)19-17(13-21-2)9-4-5-10-17/h3,6-8,12H,1,4-5,9-11,13H2,2H3,(H2,18,19,20)
• InChIKey: FRHJBQSXXVFJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC Traditional name: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• Synonyms: N-[3-(allyloxy)phenyl]-N'-[1-(methoxymethyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9061604
• LogD (pH = 7.4): 2.9061596
• Log P: 2.9061604
• Molar Refractivity: 87.4666 cm^3
• Polarizability: 33.31561 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.21
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7